6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid

C14H19NO6S — CID 2856131

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO6S/c16-14(17)4-2-1-3-7-15-22(18,19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,1-4,7-9H2,(H,16,17)
InChIKeyFPEVGZPSPNACMN-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.38
Rot. Bonds8

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid (PubChem CID 2856131) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
PubChem CID2856131
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO6S/c16-14(17)4-2-1-3-7-15-22(18,19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,1-4,7-9H2,(H,16,17)
InChIKeyFPEVGZPSPNACMN-UHFFFAOYSA-N
XLogP1.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid (CID 2856131) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The InChIKey is FPEVGZPSPNACMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c16-14(17)4-2-1-3-7-15-22(18,19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,1-4,7-9H2,(H,16,17).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid is sourced from PubChem (CID 2856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).